(Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide

C14H22N4OS — CID 99812675

IUPAC(Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide
SMILESC/C(=C/C(=O)NCCn1c(C(C)C)n[nH]c1=S)C1CC1
InChIInChI=1S/C14H22N4OS/c1-9(2)13-16-17-14(20)18(13)7-6-15-12(19)8-10(3)11-4-5-11/h8-9,11H,4-7H2,1-3H3,(H,15,19)(H,17,20)/b10-8-
InChIKeyMBNSYLLLKHALRO-NTMALXAHSA-N
MW294.42 g/mol
LogP2.54
Rot. Bonds6

About (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide

(Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide (PubChem CID 99812675) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide
PubChem CID99812675
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide
SMILESC/C(=C/C(=O)NCCn1c(C(C)C)n[nH]c1=S)C1CC1
InChIInChI=1S/C14H22N4OS/c1-9(2)13-16-17-14(20)18(13)7-6-15-12(19)8-10(3)11-4-5-11/h8-9,11H,4-7H2,1-3H3,(H,15,19)(H,17,20)/b10-8-
InChIKeyMBNSYLLLKHALRO-NTMALXAHSA-N
XLogP2.54
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide?
The IUPAC name of (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide (CID 99812675) is (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide.
What is the SMILES notation for (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide?
The canonical SMILES for (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide is C/C(=C/C(=O)NCCn1c(C(C)C)n[nH]c1=S)C1CC1.
What is the InChIKey of (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide?
The InChIKey is MBNSYLLLKHALRO-NTMALXAHSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-9(2)13-16-17-14(20)18(13)7-6-15-12(19)8-10(3)11-4-5-11/h8-9,11H,4-7H2,1-3H3,(H,15,19)(H,17,20)/b10-8-.
What are the key properties of (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide?
(Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide has a molecular weight of 294.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide is sourced from PubChem (CID 99812675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).